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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 454.5
BDBM323598

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 2 hits in this display   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Diacylglycerol O-acyltransferase 2


(Homo sapiens (Human))
BDBM323598
PNG
(US10188653, Example 6 | US9789110, 6)
Show SMILES CCOc1ccccc1O[C@@H]1CCCN(C1)c1ncc(cn1)C(=O)N[C@H]1CCC[C@H]1C(O)=O |r|
Show InChI InChI=1S/C24H30N4O5/c1-2-32-20-10-3-4-11-21(20)33-17-7-6-12-28(15-17)24-25-13-16(14-26-24)22(29)27-19-9-5-8-18(19)23(30)31/h3-4,10-11,13-14,17-19H,2,5-9,12,15H2,1H3,(H,27,29)(H,30,31)/t17-,18-,19+/m1/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 222n/an/an/an/an/an/a



Pfizer Inc.

US Patent


Assay Description
For determination of IC50 values, the reactions were carried out in 384-well white Polyplates (Perkin Elmer) in a total volume of 20 μL. To 14 o...


US Patent US9789110 (2017)


BindingDB Entry DOI: 10.7270/Q20G3N81
More data for this
Ligand-Target Pair
Diacylglycerol O-acyltransferase 2


(Homo sapiens (Human))
BDBM323598
PNG
(US10188653, Example 6 | US9789110, 6)
Show SMILES CCOc1ccccc1O[C@@H]1CCCN(C1)c1ncc(cn1)C(=O)N[C@H]1CCC[C@H]1C(O)=O |r|
Show InChI InChI=1S/C24H30N4O5/c1-2-32-20-10-3-4-11-21(20)33-17-7-6-12-28(15-17)24-25-13-16(14-26-24)22(29)27-19-9-5-8-18(19)23(30)31/h3-4,10-11,13-14,17-19H,2,5-9,12,15H2,1H3,(H,27,29)(H,30,31)/t17-,18-,19+/m1/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 222n/an/an/an/an/an/a



Pfizer Inc.

US Patent


Assay Description
For determination of IC50 values, the reactions were carried out in 384-well white Polyplates (Perkin Elmer) in a total volume of 20 μL. To 14 o...


US Patent US10188653 (2019)


BindingDB Entry DOI: 10.7270/Q28G8NS4
More data for this
Ligand-Target Pair